ID: ALA5274337

Max Phase: Preclinical

Molecular Formula: C42H42ClN9O6S2

Molecular Weight: 868.44

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cccc(S(=O)(=O)Nc3ccc(C)c4c(C#N)c[nH]c34)c1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C42H42ClN9O6S2/c1-24-8-13-33(39-36(24)30(22-44)23-47-39)51-60(55,56)32-7-5-6-29(20-32)41(54)46-15-17-58-19-18-57-16-14-45-35(53)21-34-40-50-49-27(4)52(40)42-37(25(2)26(3)59-42)38(48-34)28-9-11-31(43)12-10-28/h5-13,20,23,34,47,51H,14-19,21H2,1-4H3,(H,45,53)(H,46,54)/t34-/m0/s1

Standard InChI Key:  AXAFSTIEKGDKLM-UMSFTDKQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 868.44

Molecular Weight (Monoisotopic): 867.2388

AlogP: 6.23

#Rotatable Bonds: 16

Polar Surface Area: 205.48

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.12

CX Basic pKa: 4.32

CX LogP: 5.21

CX LogD: 4.83

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.08

Np Likeness Score: -1.42

References

1. Tang P, Zhang J, Liu J, Chiang CM, Ouyang L..  (2021)  Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development.,  64  (5.0): [PMID:33616410] [10.1021/acs.jmedchem.0c01487]

2. Zhou XL, Zhao F, Xu YT, Guan YY, Yu T, Zhang YZ, Duan YC, Zhao Y..  (2022)  A comprehensive review of BET-targeting PROTACs for cancer therapy.,  73  [PMID:36202064] [10.1016/j.bmc.2022.117033]

Source

Source(1):

• Scientific Literature